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New-Generation Density Functional

Towards Chemical Accuracy for Chemistry of Main Group Elements

Language EnglishEnglish
Book Paperback
Book New-Generation Density Functional Igor Ying Zhang
Libristo code: 02007047
Publishers Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, November 2013
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements... Full description
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A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.§

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About the book

Full name New-Generation Density Functional
Author Igor Ying Zhang, Xin Xu
Language English
Binding Book - Paperback
Date of issue 2013
Number of pages 110
EAN 9783642404207
ISBN 3642404200
Libristo code 02007047
Publishers Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Weight 1942
Dimensions 155 x 235 x 7

Categories

Mathematics & Science > Chemistry > Physical chemistry > Quantum & theoretical chemistry
Mathematics & Science > Physics > Quantum physics (quantum mechanics & quantum field theory)
Mathematics & Science > Biology, life sciences > Molecular biology
Computing & Information Technology > Information technology: general issues
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